4-amino-4H-1,2,4-triazole-3,5-dithiol

• ChemBase ID: 237861
• Molecular Formular: C2H4N4S2
• Molecular Mass: 148.20996
• Monoisotopic Mass: 147.98773815
• SMILES: n1(c(nnc1S)S)N
• Canonical SMILES: Sc1nnc(n1N)S
• InChI: InChI=1S/C2H4N4S2/c3-6-1(7)4-5-2(6)8/h3H2,(H,4,7)(H,5,8)
• InChIKey: MFLTWZOFWVXIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4H-1,2,4-triazole-3,5-dithiol
• IUPAC Traditional name: 4-amino-1,2,4-triazole-3,5-dithiol
• Synonyms: 4-amino-4H-1,2,4-triazole-3,5-dithiol

Database IDs

• CAS Number: 3652-33-3
• MDL Number: MFCD00101075
• PubChem SID: 164293771
• PubChem CID: 4354136

CALCULATED PROPERTIES

• Acid pKa: 6.7964234
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5370373
• LogD (pH = 7.4): -1.2254541
• Log P: -0.5163605
• Molar Refractivity: 40.09 cm^3
• Polarizability: 13.6056795 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%